(2S)-2-amino-N-hydroxy-4-[1-(4-methoxyphenyl)-5,6-dimethylbenzimidazol-2-yl]butanamide

C20H24N4O3 — CID 87750479

IUPAC(2S)-2-amino-N-hydroxy-4-[1-(4-methoxyphenyl)-5,6-dimethylbenzimidazol-2-yl]butanamide
SMILESCOc1ccc(-n2c(CC[C@H](N)C(=O)NO)nc3cc(C)c(C)cc32)cc1
InChIInChI=1S/C20H24N4O3/c1-12-10-17-18(11-13(12)2)24(14-4-6-15(27-3)7-5-14)19(22-17)9-8-16(21)20(25)23-26/h4-7,10-11,16,26H,8-9,21H2,1-3H3,(H,23,25)/t16-/m0/s1
InChIKeyINZRKDYNHGQFMK-INIZCTEOSA-N
MW368.44 g/mol
LogP2.42
Rot. Bonds6

About (2S)-2-amino-N-hydroxy-4-[1-(4-methoxyphenyl)-5,6-dimethylbenzimidazol-2-yl]butanamide

(2S)-2-amino-N-hydroxy-4-[1-(4-methoxyphenyl)-5,6-dimethylbenzimidazol-2-yl]butanamide (PubChem CID 87750479) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is (2S)-2-amino-N-hydroxy-4-[1-(4-methoxyphenyl)-5,6-dimethylbenzimidazol-2-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-hydroxy-4-[1-(4-methoxyphenyl)-5,6-dimethylbenzimidazol-2-yl]butanamide
PubChem CID87750479
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name(2S)-2-amino-N-hydroxy-4-[1-(4-methoxyphenyl)-5,6-dimethylbenzimidazol-2-yl]butanamide
SMILESCOc1ccc(-n2c(CC[C@H](N)C(=O)NO)nc3cc(C)c(C)cc32)cc1
InChIInChI=1S/C20H24N4O3/c1-12-10-17-18(11-13(12)2)24(14-4-6-15(27-3)7-5-14)19(22-17)9-8-16(21)20(25)23-26/h4-7,10-11,16,26H,8-9,21H2,1-3H3,(H,23,25)/t16-/m0/s1
InChIKeyINZRKDYNHGQFMK-INIZCTEOSA-N
XLogP2.42
TPSA102.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-4-[5,6-dimethyl-1-(4-methylphenyl)benzimidazol-2-yl]-N-hydroxybutanamide
CID 87751097
(2S)-2-amino-4-(1-cyclohexyl-5,6-dimethylbenzimidazol-2-yl)-N-hydroxybutanamide
CID 87750270
(2S)-2-amino-N-hydroxy-4-(1-pentylbenzimidazol-2-yl)butanamide
CID 87750186
methyl (2S)-2-amino-4-(4-methoxyphenyl)butanoate
CID 171935110
4-methoxy-N-[[1-(4-methoxyphenyl)-5-methylbenzimidazol-2-yl]methyl]-2-methyl-N-propan-2-ylbenzamide
CID 18511858
2-(chloromethyl)-1-(4-methoxyphenyl)-5-methylbenzimidazole
CID 43660372
5-bromo-2-(chloromethyl)-6-fluoro-1-(4-methoxyphenyl)benzimidazole
CID 66085948
ethyl 2-[[2-amino-4-[5-[bis(2-chloroethyl)amino]-1-phenylbenzimidazol-2-yl]butanoyl]amino]-4-methylpentanoate;hydrochloride
CID 175540978
1-(2-methoxy-5-methylphenyl)-3-[4-[2-(1-phenylbenzimidazol-2-yl)ethyl]phenyl]urea
CID 46382413
(2R)-2-amino-4-(4-methoxyphenyl)butanoic acid
CID 18394844
N-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-2-yl]methyl]-2,4,6-trimethyl-N-propan-2-ylbenzamide
CID 59046945
(2R)-2-amino-4-[1-(cyclohexylmethyl)benzimidazol-2-yl]-N-hydroxybutanamide
CID 87749531

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-hydroxy-4-[1-(4-methoxyphenyl)-5,6-dimethylbenzimidazol-2-yl]butanamide?
The IUPAC name of (2S)-2-amino-N-hydroxy-4-[1-(4-methoxyphenyl)-5,6-dimethylbenzimidazol-2-yl]butanamide (CID 87750479) is (2S)-2-amino-N-hydroxy-4-[1-(4-methoxyphenyl)-5,6-dimethylbenzimidazol-2-yl]butanamide.
What is the SMILES notation for (2S)-2-amino-N-hydroxy-4-[1-(4-methoxyphenyl)-5,6-dimethylbenzimidazol-2-yl]butanamide?
The canonical SMILES for (2S)-2-amino-N-hydroxy-4-[1-(4-methoxyphenyl)-5,6-dimethylbenzimidazol-2-yl]butanamide is COc1ccc(-n2c(CC[C@H](N)C(=O)NO)nc3cc(C)c(C)cc32)cc1.
What is the InChIKey of (2S)-2-amino-N-hydroxy-4-[1-(4-methoxyphenyl)-5,6-dimethylbenzimidazol-2-yl]butanamide?
The InChIKey is INZRKDYNHGQFMK-INIZCTEOSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-12-10-17-18(11-13(12)2)24(14-4-6-15(27-3)7-5-14)19(22-17)9-8-16(21)20(25)23-26/h4-7,10-11,16,26H,8-9,21H2,1-3H3,(H,23,25)/t16-/m0/s1.
What are the key properties of (2S)-2-amino-N-hydroxy-4-[1-(4-methoxyphenyl)-5,6-dimethylbenzimidazol-2-yl]butanamide?
(2S)-2-amino-N-hydroxy-4-[1-(4-methoxyphenyl)-5,6-dimethylbenzimidazol-2-yl]butanamide has a molecular weight of 368.44 g/mol, XLogP of 2.42, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-hydroxy-4-[1-(4-methoxyphenyl)-5,6-dimethylbenzimidazol-2-yl]butanamide is sourced from PubChem (CID 87750479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).